2-[(Z,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate

Update Time: 2025-04-25 16:33:36

	Common Name	2-[(Z,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate	English Name	2-[(Z,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate
	CAS NO.	N/A	Molecular Weight	519.1
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₈H₂₃ClN₂O₂S₂	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	2-[(Z,3Z)-3-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-1-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-2-yl]benzoate

Molecular Formula	C28H23ClN2O2S2
Molecular Weight	519.1
Exact Mass	518.0889480
LogP	9.00
Standard SMILES	CCN1C(=CC(=Cc2sc3ccccc3[n+]2CC)c2ccccc2C(=O)[O-])Sc2ccc(Cl)cc21
Canonical SMILES	CCN1C2=C(C=CC(=C2)Cl)SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CC)C5=CC=CC=C5C(=O)[O-]
Isomeric SMILES	CCN\1C2=C(C=CC(=C2)Cl)S/C1=C\C(=C\C3=[N+](C4=CC=CC=C4S3)CC)\C5=CC=CC=C5C(=O)[O-]
Standard InChI Identifier	InChI=1S/C28H23ClN2O2S2/c1-3-30-22-11-7-8-12-24(22)34-26(30)15-18(20-9-5-6-10-21(20)28(32)33)16-27-31(4-2)23-17-19(29)13-14-25(23)35-27/h5-17H,3-4H2,1-2H3
Standard InChI Key	QOUGOQIAPXHXKR-UHFFFAOYSA-N
Compound Complexity	830.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：0 Rotatable Bond Count：5 Heavy Atom Count：35 Total Chiral Atom Count：0 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：0 Total Chiral Bond Count：2 Defined Chiral Bond Count：2 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：518.0889480